3-(3-fluoro-4-methoxybenzoyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 572992
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C19H19FN4O2/c1-26-16-5-4-12(9-15(16)20)17(25)13-3-2-8-24(10-13)19-14-6-7-21-18(14)22-11-23-19/h4-7,9,11,13H,2-3,8,10H2,1H3,(H,21,22,23)
• InChIKey: OVSPIEAORVKMNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-4-methoxybenzoyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 3-(3-fluoro-4-methoxybenzoyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• 别名: (3-fluoro-4-methoxyphenyl)[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 13.456679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7424334
• LogD (pH = 7.4): 3.0200303
• Log P: 3.1867487
• 摩尔折射率: 97.2281 cm^3
• 极化性: 36.379665 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.03
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4